(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 601321
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1(C(=O)Nc2cc(F)ccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H25FN4O2/c1-21(2)17(24)12-22-9-13-6-7-16(11-22)23(10-13)18(25)20-15-5-3-4-14(19)8-15/h3-5,8,13,16H,6-7,9-12H2,1-2H3,(H,20,25)/t13-,16+/m0/s1
• InChIKey: WEKUOYNZLFXBQU-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.846273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7506918
• LogD (pH = 7.4): 0.76907897
• Log P: 1.0030633
• 摩尔折射率: 95.1792 cm^3
• 极化性: 35.734367 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3